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159685-73-1 | 1H-Naphtho[2,1-b]pyran-2-carbonitrile, 3-amino-1-(4-nitrophenyl)-
CAS No: 159685-73-1 Catalog No: AG001RBG MDL No:
Product Description
Catalog Number:
AG001RBG
Chemical Name:
1H-Naphtho[2,1-b]pyran-2-carbonitrile, 3-amino-1-(4-nitrophenyl)-
CAS Number:
159685-73-1
Molecular Formula:
C20H13N3O3
Molecular Weight:
343.3355
IUPAC Name:
3-amino-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile
InChI:
InChI=1S/C20H13N3O3/c21-11-16-18(13-5-8-14(9-6-13)23(24)25)19-15-4-2-1-3-12(15)7-10-17(19)26-20(16)22/h1-10,18H,22H2
InChI Key:
WPTSSFYTMONOHD-UHFFFAOYSA-N
SMILES:
N#CC1=C(N)Oc2c(C1c1ccc(cc1)[N+](=O)[O-])c1ccccc1cc2
Properties
Complexity:
638
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
343.096g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
343.342g/mol
Monoisotopic Mass:
343.096g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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